2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C25H34N2O4S2 — CID 20673552

IUPAC2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc2ccccc2cc1OCC(/C=C/C(N)CS)C(C)C)C(=O)O
InChIInChI=1S/C25H34N2O4S2/c1-16(2)19(8-9-20(26)15-32)14-31-23-13-18-7-5-4-6-17(18)12-21(23)24(28)27-22(25(29)30)10-11-33-3/h4-9,12-13,16,19-20,22,32H,10-11,14-15,26H2,1-3H3,(H,27,28)(H,29,30)/b9-8+
InChIKeyYHXZSNRBSNYXIL-CMDGGOBGSA-N
MW490.69 g/mol
LogP4.24
Rot. Bonds13

About 2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20673552) has the molecular formula C25H34N2O4S2 and a molecular weight of 490.69 g/mol. Its IUPAC name is 2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20673552
Molecular FormulaC25H34N2O4S2
Molecular Weight490.69 g/mol
Exact Mass490.20
IUPAC Name2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc2ccccc2cc1OCC(/C=C/C(N)CS)C(C)C)C(=O)O
InChIInChI=1S/C25H34N2O4S2/c1-16(2)19(8-9-20(26)15-32)14-31-23-13-18-7-5-4-6-17(18)12-21(23)24(28)27-22(25(29)30)10-11-33-3/h4-9,12-13,16,19-20,22,32H,10-11,14-15,26H2,1-3H3,(H,27,28)(H,29,30)/b9-8+
InChIKeyYHXZSNRBSNYXIL-CMDGGOBGSA-N
XLogP4.24
TPSA101.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909181
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 102882019
2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 140569334
2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 82546323
(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152833
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 24709322
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 7828591

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 20673552) is 2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1cc2ccccc2cc1OCC(/C=C/C(N)CS)C(C)C)C(=O)O.
What is the InChIKey of 2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is YHXZSNRBSNYXIL-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H34N2O4S2/c1-16(2)19(8-9-20(26)15-32)14-31-23-13-18-7-5-4-6-17(18)12-21(23)24(28)27-22(25(29)30)10-11-33-3/h4-9,12-13,16,19-20,22,32H,10-11,14-15,26H2,1-3H3,(H,27,28)(H,29,30)/b9-8+.
What are the key properties of 2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 490.69 g/mol, XLogP of 4.24, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20673552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).